2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride

C20H26ClN3O3S — CID 120630863

IUPAC2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCCc1nc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)cs1
InChIInChI=1S/C20H25N3O3S.ClH/c21-9-8-19-22-16(12-27-19)20(24)23(15-4-2-1-3-5-15)11-14-6-7-17-18(10-14)26-13-25-17;/h6-7,10,12,15H,1-5,8-9,11,13,21H2;1H
InChIKeyLTJGIXHLSIOBQZ-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.77
Rot. Bonds6

About 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride

2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 120630863) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID120630863
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCl.NCCc1nc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)cs1
InChIInChI=1S/C20H25N3O3S.ClH/c21-9-8-19-22-16(12-27-19)20(24)23(15-4-2-1-3-5-15)11-14-6-7-17-18(10-14)26-13-25-17;/h6-7,10,12,15H,1-5,8-9,11,13,21H2;1H
InChIKeyLTJGIXHLSIOBQZ-UHFFFAOYSA-N
XLogP3.77
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride with MolForge

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Related Compounds

2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
2-(2-aminoethyl)-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618568
2-(2-aminoethyl)-N-cyclopentyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120631197
2-(2-aminoethyl)-N-cyclopentyl-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66388908
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
2-(2-aminoethyl)-N-(cyclohexylmethyl)-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 66389102
2-(2-aminoethyl)-N-cyclopentyl-N-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120639014
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylquinoline-2-carboxamide
CID 18190249
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-1-phenyltriazole-4-carboxamide
CID 39095509

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride (CID 120630863) is 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride is Cl.NCCc1nc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is LTJGIXHLSIOBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.ClH/c21-9-8-19-22-16(12-27-19)20(24)23(15-4-2-1-3-5-15)11-14-6-7-17-18(10-14)26-13-25-17;/h6-7,10,12,15H,1-5,8-9,11,13,21H2;1H.
What are the key properties of 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride?
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120630863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).